N-ethyl-N-(oxan-2-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 660975
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N(CC2OCCCC2)CC)cc(nc2c1cccc2)c1cncnc1
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2)c1cncnc1)CC1CCCCO1
• InChI: InChI=1S/C22H24N4O2/c1-2-26(14-17-7-5-6-10-28-17)22(27)19-11-21(16-12-23-15-24-13-16)25-20-9-4-3-8-18(19)20/h3-4,8-9,11-13,15,17H,2,5-7,10,14H2,1H3
• InChIKey: ZBDUJZUQWUYEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-2-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-(oxan-2-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-2-pyrimidin-5-yl-N-(tetrahydro-2H-pyran-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.758385
• LogD (pH = 7.4): 2.7584233
• Log P: 2.7584238
• 摩尔折射率: 107.8839 cm^3
• 极化性: 43.673138 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5